MMsINC Database Search


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MMsINC code: MMs00087789

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O(C)c1cc2nc([nH]c2cc1)-c1ccccc1

InChI:

InChI=1/C14H12N2O/c1-17-11-7-8-12-13(9-11)16-14(15-12)10-5-3-2-4-6-10/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0776 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -4.54062	SlogP: 3.2385	Reactive groups: 0

Topological Properties
Globularity: 0.0036029	Sterimol/B1: 2.37442	Sterimol/B2: 2.37568	Sterimol/B3: 3.44783
Sterimol/B4: 4.47027	Sterimol/L: 16.0393

Surface and Volume Properties
Accessible surface: 449.785	Positive charged surface: 279.011	Negative charged surface: 170.774	Volume: 222.5
Hydrophobic surface: 404.495	Hydrophilic surface: 45.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.